Intermolecular potential for c60 molecule

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The Approximate non-conformal potential (ANC) for the C60 fullerene is given by (Eq 6 in [1]):

\Phi_{12}(z) =  \epsilon \left[ \frac{1-a}{(z^3/S +1 - 1/S)^{1/3} -a} \right]^{12} - 2\epsilon \left[ \frac{1-a}{(z^3/S +1 - 1/S)^{1/3} -a} \right]^{6}

where

  • z := r/r_m
  • r_m = 1.0281 nm
  •  a = 0.09574 is the hard-core diameter in units of r_m
  •  \epsilon = 3297.28 K is the well depth
  • S = 0.4120 is a softness parameter
  • Jesús Eloy Ramos "Effective intermolecular potential and critical point for C60 molecule", Journal of Chemical Physics 492 pp. 5-11 (2017)
  • Retrieved from "http://www.sklogwiki.org/SklogWiki/index.php?title=Intermolecular_potential_for_c60_molecule&oldid=19960"